2-methyl-3-[methyl-[[6-(N-methylanilino)-3-pyridinyl]methyl]amino]propanoic acid

C18H23N3O2 — CID 122047069

IUPAC2-methyl-3-[methyl-[[6-(N-methylanilino)-3-pyridinyl]methyl]amino]propanoic acid
SMILESCC(CN(C)Cc1ccc(N(C)c2ccccc2)nc1)C(=O)O
InChIInChI=1S/C18H23N3O2/c1-14(18(22)23)12-20(2)13-15-9-10-17(19-11-15)21(3)16-7-5-4-6-8-16/h4-11,14H,12-13H2,1-3H3,(H,22,23)
InChIKeyDSVVKZFVUOCYHN-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.00
Rot. Bonds7

About 2-methyl-3-[methyl-[[6-(N-methylanilino)-3-pyridinyl]methyl]amino]propanoic acid

2-methyl-3-[methyl-[[6-(N-methylanilino)-3-pyridinyl]methyl]amino]propanoic acid (PubChem CID 122047069) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[[6-(N-methylanilino)-3-pyridinyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[[6-(N-methylanilino)-3-pyridinyl]methyl]amino]propanoic acid
PubChem CID122047069
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-methyl-3-[methyl-[[6-(N-methylanilino)-3-pyridinyl]methyl]amino]propanoic acid
SMILESCC(CN(C)Cc1ccc(N(C)c2ccccc2)nc1)C(=O)O
InChIInChI=1S/C18H23N3O2/c1-14(18(22)23)12-20(2)13-15-9-10-17(19-11-15)21(3)16-7-5-4-6-8-16/h4-11,14H,12-13H2,1-3H3,(H,22,23)
InChIKeyDSVVKZFVUOCYHN-UHFFFAOYSA-N
XLogP3.00
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-2-[[6-(N-methylanilino)-3-pyridinyl]methylamino]pentanoic acid
CID 122037106
3-[cyclopropyl-[6-(N-methylanilino)pyridine-3-carbonyl]amino]-2-methylpropanoic acid
CID 120535398
4-methyl-2-[[[6-(N-methylanilino)-3-pyridinyl]methylamino]methyl]pentanoic acid
CID 122073369
2-methyl-3-[methyl(quinolin-6-ylmethyl)amino]propanoic acid
CID 55007348
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
5-(2-aminoethyl)-N-methyl-N-phenylpyridin-2-amine
CID 80633207
6-(N-methylanilino)pyridine-3-carboxylic acid
CID 16778360
(2R)-3-methyl-2-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid
CID 119368692
(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
(2S)-3-[benzyl(methyl)amino]-2-methyl-1-phenylpropan-1-one
CID 94514227
2-methyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]propanoic acid
CID 122120299

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[[6-(N-methylanilino)-3-pyridinyl]methyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[[6-(N-methylanilino)-3-pyridinyl]methyl]amino]propanoic acid (CID 122047069) is 2-methyl-3-[methyl-[[6-(N-methylanilino)-3-pyridinyl]methyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[[6-(N-methylanilino)-3-pyridinyl]methyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[[6-(N-methylanilino)-3-pyridinyl]methyl]amino]propanoic acid is CC(CN(C)Cc1ccc(N(C)c2ccccc2)nc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[[6-(N-methylanilino)-3-pyridinyl]methyl]amino]propanoic acid?
The InChIKey is DSVVKZFVUOCYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-14(18(22)23)12-20(2)13-15-9-10-17(19-11-15)21(3)16-7-5-4-6-8-16/h4-11,14H,12-13H2,1-3H3,(H,22,23).
What are the key properties of 2-methyl-3-[methyl-[[6-(N-methylanilino)-3-pyridinyl]methyl]amino]propanoic acid?
2-methyl-3-[methyl-[[6-(N-methylanilino)-3-pyridinyl]methyl]amino]propanoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[[6-(N-methylanilino)-3-pyridinyl]methyl]amino]propanoic acid is sourced from PubChem (CID 122047069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).